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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14060
CHEMBL14060
Compound Name PHENOL
ChEMBL Synonyms PHENOL | PHENOLATE SODIUM | CARBOLIC ACID | PHENOL, LIQUEFIED
Max Phase 4 (Approved)
Trade Names
Molecular Formula C6H6O

Additional synonyms for CHEMBL14060 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccccc1
Standard InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
Standard InChI Key ISWSIDIOOBJBQZ-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL14060

Molecule Features

CHEMBL14060 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov PHENOL
The Cochrane Collaboration PHENOL

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
94.1 94.0419 1.59 0 20.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.86 - 1.54 1.54 1 7 0.52

Structural Alerts

There are no structural alerts for CHEMBL14060

Compound Cross References

ATC D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AE - Phenol and derivatives
D08AE03 - phenol

N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01B - ANESTHETICS, LOCAL
N01BX - Other local anesthetics
N01BX03 - phenol

C - CARDIOVASCULAR SYSTEM
C05 - VASOPROTECTIVES
C05B - ANTIVARICOSE THERAPY
C05BB - Sclerosing agents for local injection
C05BB05 - phenol

R - RESPIRATORY SYSTEM
R02 - THROAT PREPARATIONS
R02A - THROAT PREPARATIONS
R02AA - Antiseptics
R02AA19 - phenol

ChemSpider ChemSpider:ISWSIDIOOBJBQZ-UHFFFAOYSA-N
PubChem SID: 144207012 SID: 144208837 SID: 144210362 SID: 170465486 SID: 17389767 SID: 26753012 SID: 26753013
Wikipedia Phenol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14060



ACToR 1336-35-2 73607-76-8 61788-41-8 27073-41-2 108-95-2 63496-48-0
Atlas phenol
BindingDB 26187
Brenda 109195 107024 109048 107025 249
ChEBI 15882
DrugBank DB03255
DrugCentral 4266
eMolecules 475725
EPA CompTox Dashboard DTXSID5021124
FDA SRS 339NCG44TV
Human Metabolome Database HMDB0000228
IBM Patent System 06921F7765E5684337802922CEA73299
KEGG Ligand C15584 C00146
Mcule MCULE-9943948107
Metabolights MTBLC15882
MolPort MolPort-000-871-946
Nikkaji J2.873H
NMRShiftDB 20036223
PDBe IPH
PharmGKB PA450913
PubChem 20488062 996
PubChem: Thomson Pharma 15170419
Rhea 15882
SureChEMBL SCHEMBL48
ZINC ZINC000005133329

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ISWSIDIOOBJBQZ-UHFFFAOYSA-N spacer
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